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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
NASA NTRS1993

Eleventh Workshop for Computational Fluid Dynamic Applications in Rocket Propulsion

Conference publication includes 79 abstracts and presentations and 3 invited presentations given at the Eleventh Workshop for Computational Fluid Dynamic Applications in Rocket Propulsion held at George C. Marshall Space Flight Center, April 20-22, 1993. The purpose of the workshop is to discuss experimental and computational fluid dynamic activities in rocket propulsion. The workshop is an open meeting for government, industry, and academia. A broad number of topics are discussed including computational fluid dynamic methodology, liquid and solid rocket propulsion, turbomachinery, combustion, heat transfer, and grid generation.

Williams, R. W.↗
NASA NTRS1993

Eleventh Workshop for Computational Fluid Dynamic Applications in Rocket Propulsion, Part 1

Conference publication includes 79 abstracts and presentations given at the Eleventh Workshop for Computational Fluid Dynamic Applications in Rocket Propulsion held at the George C. Marshall Space Flight Center, April 20-22, 1993. The purpose of this workshop is to discuss experimental and computational fluid dynamic activities in rocket propulsion. The workshop is an open meeting for government, industry, and academia. A broad number of topics are discussed including computational fluid dynamic methodology, liquid and solid rocket propulsion, turbomachinery, combustion, heat transfer, and grid generation.

Williams, Robert W.↗
NASA NTRS1993

Short-duration low-gravity experiments - Time scales, challenges and results

Short-duration low-gravity experiments can be conducted either in drop tubes and drop towers, or on sounding rockets and aircraft on ballistic trajectories. While these facilities offer more frequent flight opportunities and higher cost effectiveness than orbiting spacecraft, their relatively short low-gravity times are often perceived as limiting their utility to only a narrow range of applications and research areas. In this review it is shown, based on scaling laws for diffusive transport of momentum, species and heat, radiative heat transfer and capillarity-driven motion, that with proper consideration of the characteristic length scales, a host of phenomena can be meaningfully investigated during a few seconds. This usefulness of short-duration low-gravity facilities is illustrated with numerous results of recent studies of solidification, combustion, transport in multiphase systems, statics and dynamics of liquid surfaces, magnetic Benard convection, fluid management, transport properties and the graviperception in cells.

Rosenberger, F.↗
NASA NTRS1996

Thirteenth Workshop for Computational Fluid Dynamic Applications in Rocket Propulsion and Launch Vehicle Technology

The purpose of the workshop was to discuss experimental and computational fluid dynamic activities in rocket propulsion and launch vehicles. The workshop was an open meeting for government, industry, and academia. A broad number of topics were discussed including computational fluid dynamic methodology, liquid and solid rocket propulsion, turbomachinery, combustion, heat transfer, and grid generation.

Williams, R. W.↗
NASA NTRS1996

Thirteenth Workshop for Computational Fluid Dynamic Applications in Rocket Propulsion and Launch Vehicle Technology

This conference publication includes various abstracts and presentations given at the 13th Workshop for Computational Fluid Dynamic Applications in Rocket Propulsion and Launch Vehicle Technology held at the George C. Marshall Space Flight Center April 25-27 1995. The purpose of the workshop was to discuss experimental and computational fluid dynamic activities in rocket propulsion and launch vehicles. The workshop was an open meeting for government, industry, and academia. A broad number of topics were discussed including computational fluid dynamic methodology, liquid and solid rocket propulsion, turbomachinery, combustion, heat transfer, and grid generation.

Williams, R. W.↗
NASA NTRS1996

Dynamics and Statics of Nonaxisymmetric Liquid Bridges

Theoretical and experimental investigation of the stability of nonaxisymmetric and nonaxisymmetric bridges contained between equal and unequal radii disks as a function of Bond and Weber number with emphasis on the transition from unstable axisymmetric to stable nonaxisymmetric shapes, are conducted. Numerical analysis of the stability of nonaxisymmetric bridges between unequal disks for various orientations of the gravity vector is performed. Experimental and theoretical investigation of large (nonaxisymmetric) oscillations and breaking of liquid bridges are also conducted.

Alexander, J. Iwan D.↗
DOE OSTI2021

Simulations of the IR and Raman spectra of water confined in amorphous silica slit pores

Water in nano-scale confining environments is a key element in many biological, material, and geological systems. The structure and dynamics of the liquid can be dramatically modified under these conditions. Probing these changes can be challenging, but vibrational spectroscopy has emerged as a powerful tool for investigating their behavior. A critical, evolving component of this approach is a detailed understanding of the connection between spectroscopic features and molecular-level details. In this paper, this issue is addressed by using molecular dynamics simulations to simulate the linear infrared (IR) and Raman spectra for isotopically dilute HOD in D 2 O confined in hydroxylated amorphous silica slit pores. The effect of slit-pore width and hydroxyl density on the silica surface on the vibrational spectra is also investigated. The primary effect of confinement is a blueshift in the frequency of OH groups donating a hydrogen bond to the silica surface. This appears as a slight shift in the total (measurable) spectra but is clearly seen in the distance-based IR and Raman spectra. Analysis indicates that these changes upon confinement are associated with the weaker hydrogen-bond accepting properties of silica oxygens compared to water molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Phase equilibrium of liquid water and hexagonal ice from enhanced sampling molecular dynamics simulations

We study the phase equilibrium between liquid water and ice Ih modeled by the TIP4P/Ice interatomic potential using enhanced sampling molecular dynamics simulations. Our approach is based on the calculation of ice Ih-liquid free energy differences from simulations that visit reversibly both phases. The reversible interconversion is achieved by introducing a static bias potential as a function of an order parameter. The order parameter was tailored to crystallize the hexagonal diamond structure of oxygen in ice Ih. Furthermore, we analyze the effect of the system size on the ice Ih-liquid free energy differences, and we obtain a melting temperature of 270 K in the thermodynamic limit. This result is in agreement with estimates from thermodynamic integration (272 K) and coexistence simulations (270 K). Since the order parameter does not include information about the coordinates of the protons, the spontaneously formed solid configurations contain proton disorder as expected for ice Ih.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1994

Dynamics and statics of nonaxisymmetric and symmetric liquid bridges

This program of theoretical and experimental ground-based research focuses on the understanding of the dynamics and stability limits of nonaxisymmetric and symmetric liquid bridges. There are three basic objectives: First, to determine the stability limits of nonaxisymmetric liquid bridges held between non-coaxial parallel disks, Second, to examine the dynamics of nonaxisymmetric bridges and nonaxisymmetric oscillations of initially axisymmetric bridges. The third objective is to experimentally investigate the vibration sensitivity of liquid bridges under terrestrial and low gravity conditions. Some of these experiments will require a low gravity environment and the ground-based research will culminate in a definitive flight experiment.

Alexander, J. Iwan D.↗
NASA NTRSDate not supplied

Time Resolved Visualization of A Liquid Jet in an RDE Using MHz Rate Diesel PLIF

The characterization of the dynamic response of liquid jets to transient detonation wave passage is critical for optimization and modeling of liquid fueled rotating detonation combustors. In this work, a rotating detonation combustor (RDC) is operated on hydrogen and air to sustain stable detonation waves that acts as a detonation driver and interact in a one-way coupled manner with a single liquid fuel jet that propagates into the combustion chamber with cycle periods of ~ 250 μs. Diesel is utilized as a realistic fuel surrogate with higher aromatic compounds to enable fluorescence excitation, using the 355 nm third harmonic output of a burst-mode Nd:YAG laser, imaged at rates up to 1 MHz. By optimizing the technique to accommodate orders of magnitude variations in the fuel density throughout the injection process, the PLIF data enable quantitative measurements including the refill time, the relative recovery between liquid and gaseous jets and jet trajectory across various momentum flux ratio. As the passage of the detonation wave imparts significant changes in the momentum flux ratio, the qualitative liquid break-up process and spatial distribution varies significantly in time. As the injection system recovers ~ 70% of the cycle period and return to a quasi-steady position and allow comparisons with theoretical jet trajectories. These data, enabled by ultra-high-speed PLIF imaging, represent some of the first detailed measurements for quantifying the dynamic response and recovery of liquid jets exposed to periodic detonations in an operating RDC.

Propulsion↗
DOE OSTI2020

Annular Flow Simulation Supported by Iterative In-Memory Mesh Adaptation

Various flow regimes exist in a boiling water reactor (BWR) as the steam quality increases in the uprising coolant flow, from bubbly flow, slug/churn flow, to annular flow. The annular flow is characterized by the presence of a fast-moving gas core and the surrounding liquid film flowing on the conduit wall. Additionally, entrained droplets can be observed in the gas core with ingested bubbles in the liquid film. The dynamics occurring on the wavy interface between the liquid film and gas core plays a crucial role in affecting the heat transfer rate and pressure drop within the BWR core. However, a fundamental understanding of annular flow is still lacking, partly due to the difficulty in obtaining detailed local data in annular flow experiments. In the current study, a novel simulation framework is developed for the annular flow by coupling a computational fluid dynamics flow solver with state-of-the-art meshing software. The gas-liquid interface is tracked with the level set method. Based on the computed flow solutions, the computational mesh is dynamically adapted in memory to meet the local mesh resolution requirement. This iterative simulation-adaptation framework can ensure the fine mesh resolution across the interface, which not only helps mitigate the mass conservation degradation known to level set methods but also improves the representation of dramatic interface topological changes such as wave breaking and droplet entrainment. The present investigation will shed light onto the complex interfacial processes involved in annular flow and generate much needed simulation data for annular flow modeling.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Insights into the Reactivity of Brookite TiO 2 Nanorods in Liquid Water from Ab Initio Molecular Dynamics Simulations

Brookite TiO 2 , a rare natural polymorph of TiO 2 , has been reported to be an excellent photocatalyst for the production of hydrogen from water and aqueous alcohol solutions, especially when it is reduced and synthesized in the form of nanorods. Here, we investigate the reactivity of stoichiometric and reduced brookite nanorods in liquid water using ab initio molecular dynamics and hybrid density functional theory calculations. Our simulations show a much higher water dissociation fraction on reduced nanorods than on stoichiometric ones, with an accumulation of the resulting bridging hydroxyls (O br H) and terminal hydroxyls (Ti –OH) on different facets of the nanorod. ObrH groups accumulate preferentially on low-energy (210) facets, where they are stabilized by adjacent reduced Ti (Ti 3+ ) sites, while Ti –OH groups prefer to form at the four-fold coordinated Ti atoms on high-energy (010) facets. This hydroxylation pattern also favors the spatial localization of excited holes on the (010) facets. This coupling between water-induced surface chemistry and charge separation underpins the enhanced photocatalytic activity of brookite nanorods, providing useful information for the design of more efficient TiO2-based nanostructures for solar-driven hydrogen evolution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Confining Liquids inside Carbon Nanotubes: Accelerated Molecular Dynamics with Spliced, Soft-Core Potentials and Simulated Annealing

Understanding emergent phenomena of fluids under physical confinement requires the development of advanced tools for rapid and accurate simulation of their physiochemical properties. Simulating liquid molecules commensurate in size with the nanoscale enclosures that confine them is a key challenge. In this work, we demonstrate an accelerated molecular dynamics simulation technique that combines soft-core potentials (SCP) and simulated annealing (SA) to analyze confined liquids. This integrated SCP/SA method relies on a new spliced soft-core potential (SSCP), which enables tunable accuracy with respect to the target hard-core potential (HCP). SCP/SA enables the packing of enclosures with bulk material in a controlled, thermodynamically consistent manner. The enhanced SSCP accuracy is a critical feature of SCP/SA, enabling a smooth transition between the SCP and the HCP at a desired SCP hardness. We applied SCP/SA to the problem of filling a carbon nanotube (CNT) in periodic boundary conditions with a popular ionic liquid (IL), 1- butyl-3-methylimidazolium hexafluorophosphate $[\text{BMIM}^+][\text{PF}^–_6]$. We performed a series of triplicate simulations on systems with varying CNT diameter and charge to demonstrate SCP/SA’s versatility. Beyond this IL/CNT system, the SCP/SA simulation framework has a broad range of potential applications, not limited to nanoscale enclosures and interfaces, including both solid-state and biological systems.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Phonon dynamics in the generalized Kitaev spin liquid

Candidate materials for the Kitaev spin liquid generically have residual interactions beyond the Kitaev coupling. It therefore becomes necessary to understand how signatures of the quantum spin liquid, e.g., fractionalization of the spin excitations, are affected by the presence of these interactions. Recently it was shown that phonon dynamics is an indirect but effective probe to study fractionalized excitations in the Kitaev spin liquid. Ultrasound experiments can measure sound attenuation, which should show characteristic temperature and angular dependence of the sound-attenuation coefficient if the scattering of phonons happens predominantly on Majorana fermions. So far the computation of the sound attenuation was only done in the pure spin-phonon coupled Kitaev model, without taking into account residual interactions. In order to understand experimental signatures, here we present a mean-field study of the sound attenuation in the generalized J-K_Γ model, which is relevant to candidate materials. Further, our findings show that as long as the system is in the spin liquid phase, characteristic features of the sound attenuation remain observable even in the presence of residual interactions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2015

Coarsening Dynamics and Marangoni Effects in Thin Liquid Crystal Bubbles in Microgravity

The Observation and Analysis of Smectic Islands in Space (OASIS) flight hardware was successfully launched on SpaceX-6 on April 15, 2015 and was operated in the Microgravity Science Glovebox (MSG) on board the International Space Station (ISS). The OASIS project comprises a series of experiments that probe the interfacial and hydrodynamic behavior of spherical-bubble freely suspended liquid crystal (FSLC) membranes in space. These are the thinnest known stable condensed phase structures, making them ideal for studies of two-dimensional (2D) coarsening dynamics and thermocapillary phenomena in microgravity. The OASIS experimental investigation was carried out using four different smectic A and C liquid crystal materials in four separate sample chambers housed inside the MSG. In this report, we present the behavior of collective dynamics on 2D bubble surface, including the equilibrium spatial organization and interaction of islands in electric fields and temperature gradients, and the diffusion and coalescence-driven coarsening dynamics of island emulsions in microgravity. We have observed spontaneous bubble thickening behavior caused by gradients between the bubble-blowing needle and ambient air temperatures. A uniform, thicker band forms during coarsening as a result of non-uniform heating by the LED illumination panels. These are proposed to be a result of Marangoni convection on the bubble surface.

microgravity↗
DOE OSTI2020

A Method for Obtaining Liquid–Solid Adsorption Rates from Molecular Dynamics Simulations: Applied to Methanol on Pt(111) in H 2 O

Adsorption is an important step in heterogeneous catalysis as it predetermines how many reactant molecules can participate in a surface reaction per unit time. While the rate of adsorption processes is well studied in gas–solid adsorption in both theory and experiment, such rates are still not well studied for liquid–solid adsorption. This is partly because the ever-changing configurations of liquid-phase solvent molecules impede the ability to study a molecule approaching a surface from a liquid phase by either experiment or theory. In this work, we develop a method using molecular dynamics (MD) simulations to study the rate of adsorption in liquid–solid adsorption processes. Specifically, we use MD to model the diffusion of a methanol molecule in aqueous solvent and its adsorption to a Pt(111) surface. We find that by approximating the solute motion as following the same displacement rates as a random walk model, the adsorbed and non-adsorbed states of the methanol molecule near the Pt(111) surface can be discerned and quantified. In particular, this methodology enables extracting a sticking coefficient and a macroscopically relatable adsorption rate. This method can be applied to arbitrary types of reactants and surfaces, as well as different liquid environments, thus providing a general tool for predicting quantitative adsorption rates of liquid–solid adsorption systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗